Materials Data on FeMo6Pd3N2 by Materials Project

Abstract

Mo6FePd3N2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a bent 150 degrees geometry to one Fe, two equivalent Pd, and two equivalent N atoms. The Mo–Fe bond length is 2.84 Å. There are one shorter (2.79 Å) and one longer (2.89 Å) Mo–Pd bond lengths. There are one shorter (2.13 Å) and one longer (2.15 Å) Mo–N bond lengths. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, one Pd, and two equivalent N atoms. There are one shorter (2.69 Å) and one longer (2.97 Å) Mo–Fe bond lengths. The Mo–Pd bond length is 2.88 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to one Fe, two equivalent Pd, and two N atoms. The Mo–Fe bond length is 2.65 Å. There are one shorter (2.90 Å) and one longer (2.99 Å) Mo–Pd bond lengths. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. In the fourth Mo site, Mo is bonded in a bent 150 degrees geometry to two equivalent Fe, one Pd, and two N atoms. There are one shorter (2.82 Å) and one longer (2.88 Å) Mo–Fe bond lengths. The Mo–Pd bond length is 2.78 Å. There are one shorter (2.13 Å) and one longer (2.15 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to two equivalent Fe, one Pd, and two N atoms. There are one shorter (2.70 Å) and one longer (2.80 Å) Mo–Fe bond lengths. The Mo–Pd bond length is 2.98 Å. Both Mo–N bond lengths are 2.14 Å. In the sixth Mo site, Mo is bonded in a bent 150 degrees geometry to one Fe, two equivalent Pd, and two N atoms. The Mo–Fe bond length is 2.87 Å. There are one shorter (2.79 Å) and one longer (2.89 Å) Mo–Pd bond lengths. There are one shorter (2.13 Å) and one longer (2.14 Å) Mo–N bond lengths. Fe is bonded to nine Mo and three Pd atoms to form distorted FeMo9Pd3 cuboctahedra that share corners with two equivalent FeMo9Pd3 cuboctahedra, corners with four equivalent PdMo9Pd3 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent FeMo9Pd3 cuboctahedra, faces with four equivalent PdMo9Pd3 cuboctahedra, and faces with four NMo6 octahedra. There are two shorter (2.51 Å) and one longer (2.52 Å) Fe–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to nine Mo and three Pd atoms to form PdMo9Pd3 cuboctahedra that share corners with two equivalent PdMo9Pd3 cuboctahedra, corners with four equivalent FeMo9Pd3 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PdMo9Pd3 cuboctahedra, faces with four equivalent FeMo9Pd3 cuboctahedra, and faces with four NMo6 octahedra. There are two shorter (2.60 Å) and one longer (2.62 Å) Pd–Pd bond lengths. In the second Pd site, Pd is bonded in a distorted single-bond geometry to one Fe and two equivalent Pd atoms. In the third Pd site, Pd is bonded in a distorted bent 120 degrees geometry to two equivalent Fe and one Pd atom. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one FeMo9Pd3 cuboctahedra, edges with two equivalent PdMo9Pd3 cuboctahedra, faces with two equivalent FeMo9Pd3 cuboctahedra, and faces with two equivalent PdMo9Pd3 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–27°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one PdMo9Pd3 cuboctahedra, edges with two equivalent FeMo9Pd3 cuboctahedra, faces with two equivalent FeMo9Pd3 cuboctahedra, and faces with two equivalent PdMo9Pd3 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–27°.